# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_220621_ws_2_1
_database_code_depnum_ccdc_archive 'CCDC 2181007'
loop_
_audit_author_name
_audit_author_address
'HUamin Wang'
;uniiversity of south china
China
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 F O5 S'
_chemical_formula_sum            'C21 H19 F O5 S'
_chemical_formula_weight         402.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9808(7)
_cell_length_b                   10.9396(3)
_cell_length_c                   10.3118(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.1980(10)
_cell_angle_gamma                90
_cell_volume                     1947.84(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.9319.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21333
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3672
_reflns_number_total             4272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.7916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C20 \\sim O5-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 O5-C21 \\sim O5-C21A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O5 \\sim C20 \\sim C21 \\sim C20A \\sim C21A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Others
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C20(H20A,H20B), C20A(H20C,H20D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43363(2) 0.27923(3) 0.70571(3) 0.02410(11) Uani 1 1 d . . . . .
F1 F 0.11412(7) 0.74385(9) 0.43809(11) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.40962(7) 0.40367(10) 0.67157(12) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.43817(6) 0.19764(10) 0.59831(10) 0.0323(3) Uani 1 1 d . . . . .
O3 O 0.23706(7) 0.32564(10) 0.86028(10) 0.0342(3) Uani 1 1 d . . . . .
O4 O 0.13949(8) -0.02240(12) 0.60875(14) 0.0537(4) Uani 1 1 d . . . . .
O5 O 0.13028(6) 0.17884(11) 0.56171(12) 0.0407(3) Uani 1 1 d D U . . .
C1 C 0.36699(8) 0.21684(13) 0.78736(14) 0.0233(3) Uani 1 1 d . . . . .
H1 H 0.371081 0.262790 0.872903 0.028 Uiso 1 1 calc R . . . .
C2 C 0.28384(8) 0.23368(13) 0.68970(14) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.286833 0.255637 0.597149 0.028 Uiso 1 1 calc R . . . .
C3 C 0.24949(9) 0.10712(14) 0.68924(14) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.30067(10) 0.02577(14) 0.75592(16) 0.0329(3) Uani 1 1 d . . . . .
H4 H 0.288724 -0.058173 0.762664 0.040 Uiso 1 1 calc R . . . .
C5 C 0.37880(9) 0.07880(14) 0.81931(16) 0.0317(3) Uani 1 1 d . . . . .
H5A H 0.418045 0.043765 0.779100 0.038 Uiso 1 1 calc R . . . .
H5B H 0.395095 0.064186 0.917968 0.038 Uiso 1 1 calc R . . . .
C6 C 0.52475(8) 0.28163(13) 0.82721(15) 0.0251(3) Uani 1 1 d . . . . .
C7 C 0.57346(10) 0.18233(15) 0.83622(18) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.557759 0.113681 0.778664 0.045 Uiso 1 1 calc R . . . .
C8 C 0.64558(10) 0.18431(17) 0.9305(2) 0.0474(5) Uani 1 1 d . . . . .
H8 H 0.679371 0.116219 0.938722 0.057 Uiso 1 1 calc R . . . .
C9 C 0.66814(10) 0.28484(17) 1.01198(19) 0.0441(4) Uani 1 1 d . . . . .
H9 H 0.717759 0.285953 1.075915 0.053 Uiso 1 1 calc R . . . .
C10 C 0.61937(10) 0.38450(16) 1.00192(18) 0.0401(4) Uani 1 1 d . . . . .
H10 H 0.635633 0.453666 1.058427 0.048 Uiso 1 1 calc R . . . .
C11 C 0.54679(9) 0.38315(14) 0.90930(16) 0.0308(3) Uani 1 1 d . . . . .
H11 H 0.512702 0.450726 0.902191 0.037 Uiso 1 1 calc R . . . .
C12 C 0.24069(8) 0.33322(13) 0.74415(14) 0.0245(3) Uani 1 1 d . . . . .
C13 C 0.20658(8) 0.44049(13) 0.65897(14) 0.0243(3) Uani 1 1 d . . . . .
C14 C 0.18557(9) 0.54233(14) 0.72229(16) 0.0321(3) Uani 1 1 d . . . . .
H14 H 0.192476 0.540828 0.817035 0.039 Uiso 1 1 calc R . . . .
C15 C 0.15480(10) 0.64559(15) 0.64902(17) 0.0375(4) Uani 1 1 d . . . . .
H15 H 0.141617 0.715685 0.692305 0.045 Uiso 1 1 calc R . . . .
C16 C 0.14392(9) 0.64337(14) 0.51145(17) 0.0330(3) Uani 1 1 d . . . . .
C17 C 0.16242(9) 0.54468(14) 0.44469(16) 0.0312(3) Uani 1 1 d . . . . .
H17 H 0.153339 0.546036 0.349416 0.037 Uiso 1 1 calc R . . . .
C18 C 0.19473(8) 0.44268(14) 0.51945(15) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.208855 0.373911 0.475284 0.033 Uiso 1 1 calc R . . . .
C19 C 0.16818(10) 0.07802(15) 0.61607(16) 0.0348(4) Uani 1 1 d . . . . .
C20 C 0.0476(3) 0.1729(6) 0.4910(5) 0.0440(12) Uani 0.677(9) 1 d D U P A 1
H20A H 0.023175 0.253548 0.494112 0.053 Uiso 0.677(9) 1 calc R . P A 1
H20B H 0.021803 0.112020 0.534789 0.053 Uiso 0.677(9) 1 calc R . P A 1
C21 C 0.03936(19) 0.1369(6) 0.3474(4) 0.0730(18) Uani 0.677(9) 1 d D U P A 1
H21A H -0.015573 0.137004 0.296745 0.110 Uiso 0.677(9) 1 calc GR . P A 1
H21B H 0.060804 0.054808 0.345084 0.110 Uiso 0.677(9) 1 calc GR . P A 1
H21C H 0.067436 0.195272 0.306401 0.110 Uiso 0.677(9) 1 calc GR . P A 1
C20A C 0.0567(7) 0.1427(11) 0.4601(13) 0.053(3) Uani 0.323(9) 1 d D U P A 2
H20C H 0.063373 0.064162 0.416944 0.064 Uiso 0.323(9) 1 calc R . P A 2
H20D H 0.014433 0.133513 0.503671 0.064 Uiso 0.323(9) 1 calc R . P A 2
C21A C 0.0388(5) 0.2428(14) 0.3584(10) 0.088(4) Uani 0.323(9) 1 d D U P A 2
H21D H -0.010638 0.225755 0.291244 0.132 Uiso 0.323(9) 1 calc GR . P A 2
H21E H 0.080010 0.248147 0.313410 0.132 Uiso 0.323(9) 1 calc GR . P A 2
H21F H 0.035116 0.320507 0.403561 0.132 Uiso 0.323(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4418(11) . ?
S1 O2 1.4423(11) . ?
S1 C1 1.7812(15) . ?
S1 C6 1.7635(15) . ?
F1 C16 1.3570(17) . ?
O3 C12 1.2201(18) . ?
O4 C19 1.207(2) . ?
O5 C19 1.335(2) . ?
O5 C20 1.463(5) . ?
O5 C20A 1.493(11) . ?
C1 H1 1.0000 . ?
C1 C2 1.5632(19) . ?
C1 C5 1.548(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.516(2) . ?
C2 C12 1.532(2) . ?
C3 C4 1.326(2) . ?
C3 C19 1.481(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.492(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.382(2) . ?
C6 C11 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.491(2) . ?
C13 C14 1.396(2) . ?
C13 C18 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(2) . ?
C16 C17 1.370(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.500(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.489(13) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.29(7) . . ?
O1 S1 C1 106.39(7) . . ?
O1 S1 C6 108.35(7) . . ?
O2 S1 C1 108.39(7) . . ?
O2 S1 C6 108.32(7) . . ?
C6 S1 C1 106.50(7) . . ?
C19 O5 C20 120.1(3) . . ?
C19 O5 C20A 108.9(5) . . ?
S1 C1 H1 109.3 . . ?
C2 C1 S1 107.39(9) . . ?
C2 C1 H1 109.3 . . ?
C5 C1 S1 113.84(10) . . ?
C5 C1 H1 109.3 . . ?
C5 C1 C2 107.57(11) . . ?
C1 C2 H2 110.3 . . ?
C3 C2 C1 102.13(11) . . ?
C3 C2 H2 110.3 . . ?
C3 C2 C12 113.76(12) . . ?
C12 C2 C1 109.81(11) . . ?
C12 C2 H2 110.3 . . ?
C4 C3 C2 112.84(13) . . ?
C4 C3 C19 124.31(14) . . ?
C19 C3 C2 122.79(13) . . ?
C3 C4 H4 123.3 . . ?
C3 C4 C5 113.49(14) . . ?
C5 C4 H4 123.3 . . ?
C1 C5 H5A 111.1 . . ?
C1 C5 H5B 111.1 . . ?
C4 C5 C1 103.28(12) . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C7 C6 S1 118.80(11) . . ?
C7 C6 C11 121.40(14) . . ?
C11 C6 S1 119.78(11) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.07(15) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.98(16) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.74(15) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.88(15) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 118.91(14) . . ?
C10 C11 H11 120.5 . . ?
O3 C12 C2 118.86(13) . . ?
O3 C12 C13 120.38(13) . . ?
C13 C12 C2 120.70(12) . . ?
C14 C13 C12 118.23(13) . . ?
C18 C13 C12 122.72(13) . . ?
C18 C13 C14 119.05(14) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.97(15) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.89(15) . . ?
C16 C15 H15 121.1 . . ?
F1 C16 C15 118.72(14) . . ?
F1 C16 C17 118.14(15) . . ?
C17 C16 C15 123.15(15) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.48(14) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.44(14) . . ?
C17 C18 H18 119.8 . . ?
O4 C19 O5 124.50(16) . . ?
O4 C19 C3 124.86(16) . . ?
O5 C19 C3 110.62(13) . . ?
O5 C20 H20A 110.1 . . ?
O5 C20 H20B 110.1 . . ?
O5 C20 C21 108.1(3) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C20A H20C 110.5 . . ?
O5 C20A H20D 110.5 . . ?
H20C C20A H20D 108.7 . . ?
C21A C20A O5 105.9(9) . . ?
C21A C20A H20C 110.5 . . ?
C21A C20A H20D 110.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 131.08(10) . . . . ?
S1 C1 C2 C12 -107.90(11) . . . . ?
S1 C1 C5 C4 -126.09(12) . . . . ?
S1 C6 C7 C8 179.23(15) . . . . ?
S1 C6 C11 C10 -178.47(13) . . . . ?
F1 C16 C17 C18 178.42(14) . . . . ?
O1 S1 C1 C2 55.37(11) . . . . ?
O1 S1 C1 C5 174.33(10) . . . . ?
O1 S1 C6 C7 -154.03(14) . . . . ?
O1 S1 C6 C11 24.61(15) . . . . ?
O2 S1 C1 C2 -72.84(10) . . . . ?
O2 S1 C1 C5 46.12(12) . . . . ?
O2 S1 C6 C7 -24.54(15) . . . . ?
O2 S1 C6 C11 154.10(12) . . . . ?
O3 C12 C13 C14 13.3(2) . . . . ?
O3 C12 C13 C18 -166.49(14) . . . . ?
C1 S1 C6 C7 91.86(14) . . . . ?
C1 S1 C6 C11 -89.50(13) . . . . ?
C1 C2 C3 C4 -6.42(16) . . . . ?
C1 C2 C3 C19 176.25(13) . . . . ?
C1 C2 C12 O3 -52.58(17) . . . . ?
C1 C2 C12 C13 124.78(13) . . . . ?
C2 C1 C5 C4 -7.23(15) . . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
C2 C3 C19 O4 176.93(16) . . . . ?
C2 C3 C19 O5 -4.5(2) . . . . ?
C2 C12 C13 C14 -164.04(13) . . . . ?
C2 C12 C13 C18 16.2(2) . . . . ?
C3 C2 C12 O3 61.15(17) . . . . ?
C3 C2 C12 C13 -121.49(14) . . . . ?
C3 C4 C5 C1 3.44(18) . . . . ?
C4 C3 C19 O4 -0.1(3) . . . . ?
C4 C3 C19 O5 178.47(15) . . . . ?
C5 C1 C2 C3 8.16(14) . . . . ?
C5 C1 C2 C12 129.19(13) . . . . ?
C6 S1 C1 C2 170.80(9) . . . . ?
C6 S1 C1 C5 -70.24(11) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C6 C11 C10 0.1(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 -0.6(3) . . . . ?
C11 C6 C7 C8 0.6(3) . . . . ?
C12 C2 C3 C4 -124.67(14) . . . . ?
C12 C2 C3 C19 58.00(18) . . . . ?
C12 C13 C14 C15 178.92(14) . . . . ?
C12 C13 C18 C17 179.70(14) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C14 C13 C18 C17 -0.1(2) . . . . ?
C14 C15 C16 F1 -179.75(15) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C13 1.2(2) . . . . ?
C18 C13 C14 C15 -1.3(2) . . . . ?
C19 O5 C20 C21 -85.8(5) . . . . ?
C19 O5 C20A C21A -151.6(9) . . . . ?
C19 C3 C4 C5 179.30(14) . . . . ?
C20 O5 C19 O4 2.1(3) . . . . ?
C20 O5 C19 C3 -176.5(3) . . . . ?
C20A O5 C19 O4 -16.3(6) . . . . ?
C20A O5 C19 C3 165.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
